| Common Name |
N-[4-hydroxy-(E)-cinnamoyl]-L-aspartic acid
| Description |
N-[4-hydroxy-(E)-cinnamoyl]-L-aspartic acid is a cocoa metabolite from gut microflora. It is found n urine.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29234 (N-[4'-hydroxy-(E)-cinnamoyl]-L-aspartic acid)
| Synonyms |
Not Available
| Chemical Formlia |
C13H13NO6
| Average Molecliar Weight |
279.2454
| Monoisotopic Molecliar Weight |
279.074287153
| IUPAC Name |
2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]butanedioic acid
| Traditional Name |
2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]butanedioic acid
| CAS Registry Number |
Not Available
| SMILES |
OC(=O)CC(NC(=O)C=CC1=CC=C(O)C=C1)C(O)=O
| InChI Identifier |
InChI=1S/C13H13NO6/c15-9-4-1-8(2-5-9)3-6-11(16)14-10(13(19)20)7-12(17)18/h1-6,10,15H,7H2,(H,14,16)(H,17,18)(H,19,20)/b6-3+
| InChI Key |
FKBRNPNAUOXZMQ-ZZXKWVIFSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as aspartic acid and derivatives. These are compounds containing an aspartic acid or a derivative thereof resliting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organic acids and derivatives
| Sub Class |
Carboxylic acids and derivatives
| Direct Parent |
Aspartic acid and derivatives
| Alternative Parents |
N-acyl-alpha amino acids
Coumaric acids and derivatives
Cinnamic acid amides
Styrenes
1-hydroxy-2-unsubstituted benzenoids
Dicarboxylic acids and derivatives
Secondary carboxylic acid amides
Carboxylic acids
Organopnictogen compounds
Organonitrogen compounds
Organic oxides
Hydrocarbon derivatives
Carbonyl compounds
| Substituents |
Aspartic acid or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Cinnamic acid amide
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Aromatic homomonocyclic compound
| Molecliar Framework |
Aromatic homomonocyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
| Biofunction |
Not Available
| Application |
Not Available
| Cellliar locations |
Not Available
| Physical Properties |
| State |
Solid
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.42 mg/mLALOGPS
logP1.13ALOGPS
logP0.65ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)3.46ChemAxon
pKa (Strongest Basic)0.69ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area123.93 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity68.37 m3·mol-1ChemAxon
Polarizability26.94 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Not Available
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
552
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000298
| KNApSAcK ID |
Not Available
| Chemspider ID |
Not Available
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29234
| Metagene Link |
HMDB29234
| METLIN ID |
Not Available
| PubChem Compound |
24891369
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Nesiritide
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
Not Available |
PMID: 14644769
